N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C21H26N4OS — CID 126739252

IUPACN-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESO=C(CCSc1ncn[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N4OS/c26-19(5-6-27-20-22-13-23-25-20)24-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,13-16H,5-12H2,(H,24,26)(H,22,23,25)
InChIKeyXHBLMZAZFIYOFG-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.39
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 126739252) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID126739252
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESO=C(CCSc1ncn[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26N4OS/c26-19(5-6-27-20-22-13-23-25-20)24-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,13-16H,5-12H2,(H,24,26)(H,22,23,25)
InChIKeyXHBLMZAZFIYOFG-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 126739252) is N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is O=C(CCSc1ncn[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is XHBLMZAZFIYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-19(5-6-27-20-22-13-23-25-20)24-18-3-1-17(2-4-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,13-16H,5-12H2,(H,24,26)(H,22,23,25).
What are the key properties of N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 382.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 126739252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).